Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert June 2021 Quantum Chemistry My Settings Rudolf Zahradník  Bretislav Friedrich Physics Today 74, 64 (2021) Read the article → Spatio-temporal Gaussian process regression for room impulse response interpolation with acoustically informed priors  Diego Caviedes-Nozal, and Efren Fernandez-Grande The Journal of the Acoustical Society of America 149, A85 (2021) Read the article → Synthesis of acoustics of coupled volumes—Perceptual approach  Wieslaw Woszczyk The Journal of the Acoustical Society of America 149, A116 (2021) Read the article → Spectral extended finite element method for band structure calculations in phononic crystals  Eric B. Chin, Amir A. Mokhtari, Ankit Srivastava, and N. Sukumar The Journal of the Acoustical Society of America 149, A129 (2021) Read the article → Strain-tuning of the electronic, optical, and vibrational properties of two-dimensional crystals      E. Blundo, E. Cappelluti, M. Felici, G. Pettinari, and A. Polimeni Applied Physics Reviews 8, 021318 (2021) Read the article → Underlying simplicity of 5f unoccupied electronic structure  J. G. Tobin, S. Nowak, S.-W. Yu, P. Roussel, R. Alonso-Mori, T. Kroll, D. Nordlund, T.-C. Weng, and D. Sokaras Journal of Vacuum Science & Technology A 39, 043205 (2021) Read the article → Recent progress on measurement of spin–charge interconversion in topological insulators using ferromagnetic resonance    Rik Dey, Anupam Roy, Leonard F. Register, and Sanjay K. Banerjee APL Materials 9, 060702 (2021) Read the article → Generation of half-integer harmonics and efficient THz-to-visible frequency conversion in strained graphene      Marco Ornigotti, Luca Ornigotti, and Fabio Biancalana APL Photonics 6, 060801 (2021) Read the article → On the progress of ultrafast time-resolved THz scanning tunneling microscopy    Takehiro Tachizaki, Kan Hayashi, Yoshihiko Kanemitsu, and Hideki Hirori APL Materials 9, 060903 (2021) Read the article → Spin–charge conversion and current vortex in spin–orbit coupled systems    Junji Fujimoto, Florian Lange, Satoshi Ejima, Tomonori Shirakawa, Holger Fehske, Seiji Yunoki, and Sadamichi Maekawa APL Materials 9, 060904 (2021) Read the article → A comprehensive assessment of empirical potentials for carbon materials    Cheng Qian, Ben McLean, Daniel Hedman, and Feng Ding APL Materials 9, 061102 (2021) Read the article → Droplet evaporation and phase transition modes in supercritical environment by molecular dynamic simulation    Zhanyuan Wang, Lei Zhou, Gequn Shu, and Haiqiao Wei Physics of Fluids 33, 062001 (2021) Read the article → A multiscale volume of fluid method with self-consistent boundary conditions derived from molecular dynamics    Hanyi Liu, Jun Zhang, Paolo Capobianchi, Matthew K. Borg, Yonghao Zhang, and Dongsheng Wen Physics of Fluids 33, 062004 (2021) Read the article → Memory effects in a gas of viscoelastic particles  E. Mompó, M. A. López-Castaño, A. Lasanta, F. Vega Reyes, and A. Torrente Physics of Fluids 33, 062005 (2021) Read the article → Effects of Coulomb coupling on friction in strongly magnetized plasmas  David J. Bernstein, and Scott D. Baalrud Physics of Plasmas 28, 062101 (2021) Read the article → Relaxation of strongly coupled binary ionic mixtures in the coupled mode regime  Luciano G. Silvestri, R. Tucker Sprenkle, Scott D. Bergeson, and Michael M. Murillo Physics of Plasmas 28, 062302 (2021) Read the article → The variation of C4F7N, C5F10O, and their decomposition components in breakdown under different pressures    Yuwei Fu, Chi Chen, Chuang Wang, Lei Yang, and Zaiqin Zhang AIP Advances 11, 065010 (2021) Read the article → Selection of laser pulse width for efficient generation of photoacoustic signals in liquid-filled thin capillary embedded in soft material      Shili Qu, and Kentaro Nakamura AIP Advances 11, 065103 (2021) Read the article → Role of wire diameter size in the high voltage pulse wire explosion: Insights from molecular dynamics simulations    Yanxu Pu, Fangwei Lv, Xinfeng Sun, Tianping Zhang, Hui Qi, Hai Geng, Chenchen Wu, and Xinwei Cheng AIP Advances 11, 065109 (2021) Read the article → Piezoelectric properties of substitutionally doped β-Ga2O3    Lijie Li AIP Advances 11, 065111 (2021) Read the article → Phase-field crack analysis using estimated transition zone of crack by molecular dynamics simulation    K. Satake, K. Okada, and M. Muramatsu AIP Advances 11, 065206 (2021) Read the article → Interplay of high-precision shock wave experiments with first-principles theory to explore molecular systems at extreme conditions: A perspective  M. D. Knudson, and M. P. Desjarlais Journal of Applied Physics 129, 210904 (2021) Read the article → Measurement of local magnetic fields in actinide tetrafluorides  Eric D. Walter, Cigdem Capan, Amanda J. Casella, Jennifer C. Carter, Bruce K. McNamara, Chuck Z. Soderquist, Sergey I. Sinkov, Richard A. Clark, Forrest D. Heller, Lucas E. Sweet, Jordan F. Corbey, and Herman Cho J. Chem. Phys. 154, 211101 (2021) Read the article → Vapor–liquid equilibrium of water with the MB-pol many-body potential      Maria Carolina Muniz, Thomas E. Gartner, Marc Riera, Christopher Knight, Shuwen Yue, Francesco Paesani, and Athanassios Z. Panagiotopoulos J. Chem. Phys. 154, 211103 (2021) Read the article → Electric quadrupole transitions in carbon dioxide  Andrey Yachmenev, Alain Campargue, Sergei N. Yurchenko, Jochen Küpper, and Jonathan Tennyson J. Chem. Phys. 154, 211104 (2021) Read the article → Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches  James M. Callahan, Malte F. Lange, and Timothy C. Berkelbach J. Chem. Phys. 154, 211105 (2021) Read the article → AIMSWISS—Ab initio multiple spawning with informed stochastic selections    Yorick Lassmann, and Basile F. E. Curchod J. Chem. Phys. 154, 211106 (2021) Read the article → Simulations of hydrogen outgassing from a carbon fiber electrode  S. N. Sami, R. Islam, R. Khare, and R. P. Joshi Journal of Applied Physics 129, 213303 (2021) Read the article → Mn(III) complexes with nitro-substituted ligands—Spin states with a twist    Irina A. Kühne, Laurence C. Gavin, Michelle Harris, Brendan Gildea, Helge Müller-Bunz, Matthias Stein, and Grace G. Morgan Journal of Applied Physics 129, 213903 (2021) Read the article → Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density  Toni M. Maier, Yasuhiro Ikabata, and Hiromi Nakai J. Chem. Phys. 154, 214101 (2021) Read the article → stk: An extendable Python framework for automated molecular and supramolecular structure assembly and discovery    Lukas Turcani, Andrew Tarzia, Filip T. Szczypiński, and Kim E. Jelfs J. Chem. Phys. 154, 214102 (2021) Read the article → Identifying systematic errors in a power spectral analysis of simulated lipid membranes  Muhammed F. Ergüder, and Markus Deserno J. Chem. Phys. 154, 214103 (2021) Read the article → 57Fe Mössbauer isomer shift of pure iron and iron oxides at high pressure—An experimental and theoretical study  Jacques K. Desmarais, Wenli Bi, Jiyong Zhao, Michael H. Hu, Esen Alp, and John S. Tse J. Chem. Phys. 154, 214104 (2021) Read the article → Model protein excited states: MRCI calculations with large active spaces vs CC2 method  Valérie Brenner, Thibaut Véry, Michael W. Schmidt, Mark S. Gordon, Sophie Hoyau, and Nadia Ben Amor J. Chem. Phys. 154, 214105 (2021) Read the article → Correlation-driven phenomena in periodic molecular systems from variational two-electron reduced density matrix theory  Simon Ewing, and David A. Mazziotti J. Chem. Phys. 154, 214106 (2021) Read the article → Ultrafast x-ray pump x-ray probe transient absorption spectroscopy: A computational study and proposed experiment probing core-valence electronic correlations in solvated complexes  Chelsea E. Liekhus-Schmaltz, Phay J. Ho, Robert B. Weakly, Andrew Aquila, Robert W. Schoenlein, Munira Khalil, and Niranjan Govind J. Chem. Phys. 154, 214107 (2021) Read the article → CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials  Jacob Tinnin, Huseyin Aksu, Zhengqing Tong, Pengzhi Zhang, Eitan Geva, Barry D. Dunietz, Xiang Sun, and Margaret S. Cheung J. Chem. Phys. 154, 214108 (2021) Read the article → Evaluating the anharmonicity contributions to the molecular excited state internal conversion rates with finite temperature TD-DMRG  Yuanheng Wang, Jiajun Ren, and Zhigang Shuai J. Chem. Phys. 154, 214109 (2021) Read the article → Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo  Tyler A. Anderson, and C. J. Umrigar J. Chem. Phys. 154, 214110 (2021) Read the article → Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction    Yang Guo, Kantharuban Sivalingam, and Frank Neese J. Chem. Phys. 154, 214111 (2021) Read the article → Hyperdynamics simulations with ab initio forces  Hong-Yang Gu, Weiguo Gao, and Xin-Gao Gong J. Chem. Phys. 154, 214112 (2021) Read the article → Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation    Yang Guo, Kantharuban Sivalingam, Christian Kollmar, and Frank Neese J. Chem. Phys. 154, 214113 (2021) Read the article → Intrinsic piezoelectric ferromagnetism with large out-of-plane piezoelectric response in Janus monolayer  San-Dong Guo, Xiao-Shu Guo, Xiu-Xia Cai, Wen-Qi Mu, and Wen-Cai Ren Journal of Applied Physics 129, 214301 (2021) Read the article → Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors  Anders Brakestad, Peter Wind, Stig Rune Jensen, Luca Frediani, and Kathrin Helen Hopmann J. Chem. Phys. 154, 214302 (2021) Read the article → Electron attachment to tetrazoles: The influence of molecular structure on ring opening reactivity  T. F. M. Luxford, J. Fedor, and J. Kočišek J. Chem. Phys. 154, 214303 (2021) Read the article → An exact a posteriori correction for hydrogen bond population correlation functions and other reversible geminate recombinations obtained from simulations with periodic boundary conditions. Liquid water as a test case  Johanna Busch, Jan Neumann, and Dietmar Paschek J. Chem. Phys. 154, 214501 (2021) Read the article → Effect of temperature on concentrated electrolytes for advanced lithium ion batteries  Mahesh Mynam, Surbhi Kumari, Bharath Ravikumar, and Beena Rai J. Chem. Phys. 154, 214503 (2021) Read the article → Engineered nanoparticle network models for autonomous computing  Xingfei Wei, Yinong Zhao, Yi Zhuang, and Rigoberto Hernandez J. Chem. Phys. 154, 214702 (2021) Read the article → Hysteresis curves reveal the microscopic origin of cooperative CO2 adsorption in diamine-appended metal–organic frameworks  John R. Edison, Rebecca L. Siegelman, Zdeněk Preisler, Joyjit Kundu, Jeffrey R. Long, and Stephen Whitelam J. Chem. Phys. 154, 214704 (2021) Read the article → Heterogeneous assembly of water from the vapor phase—Physical experiments and simulations with binding trifunctional organosilanes at the vapor/solid interface  D. I. I. Senadheera, Neepa M. K. Kuruppu Arachchige, Visal Subasinghege Don, Revati Kumar, and Jayne C. Garno J. Chem. Phys. 154, 214705 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 This email has been sent to znamenski.someunknown@blogger.com You are receiving this because you opted in to receive free content alerts from Scitation. 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